Molecule FYI-1006310

A

Molecule Summary:

ID: FYI-1006310
Names:
InChIKey: XGBDIBOYKIRRPQ-UHFFFAOYSA-N
SMILES: O=C4CCC(N3Cc2cc(CNC(=O)C(F)(F)c1ccccc1)ccc2C3=O)C(=O)N4

Received at FYIcenter.com on: 2023-12-08

Molecule ID: FYI-1006310 Edit

Molecule Structure InChIKey: XGBDIBOYKIRRPQ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4CCC(N3Cc2cc(CNC(=O)C(F)(F)c1ccccc1)ccc2C3=O)C(=O)N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006310
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2435    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1663    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2435    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  6  4  1  0  0  0  0
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 10  9  1  0  0  0  0
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 19 18  2  0  0  0  0
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 23 14  1  0  0  0  0
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 25 12  2  0  0  0  0
 25  8  1  0  0  0  0
 26  2  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006310-3D
FYIcenter.com

 50 53  0     1  0  0  0  0  0999 V2000
    5.1618    0.4006    2.0411 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.1644    0.2288 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259   -1.6853   -2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    1.9601   -0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4380    2.0669    1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -1.6975   -0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -0.7375   -0.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3225    1.9711    0.3156 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -1.3839    1.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -0.1697   -0.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1866   -0.6322    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279   -0.7513    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0846   -1.8129   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -1.4246   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5980   -0.1009    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    1.3356   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -1.5796    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5030    1.4007    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -2.5130   -1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -2.2865    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -2.7490   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -2.5546    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -1.0512    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249    0.2490    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    1.4139    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6134    1.8281   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    3.1485    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2034   -2.8673   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -3.2959   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -2.8874    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -3.3607    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -0.7681    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    1.7618    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    1.3209   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    3.6621    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870    3.2244   -2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    4.3988   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
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 16 19  1  0  0  0  0
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 26 27  2  0  0  0  0
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 27 46  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-17, 2011👍, 0💬